Surface structure of TiO2(011)-(2 × 1)

T. J. Beck; Andreas Klust; Matthias Batzill; Ulrike Diebold; Cristiana Di Valentin; Annabella Selloni

doi:10.1103/PhysRevLett.93.036104

Surface structure of TiO₂(011)-(2 × 1)

T. J. Beck, Andreas Klust, Matthias Batzill, Ulrike Diebold, Cristiana Di Valentin, Annabella Selloni

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Abstract

A study of the (2x1) reconstructed rutile TiO₂ (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10^-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.

Original language	English (US)
Article number	036104
Pages (from-to)	036104-1-036104-4
Journal	Physical review letters
Volume	93
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevLett.93.036104
State	Published - Jul 16 2004

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1103/PhysRevLett.93.036104

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@article{28630ee4072b4399890fb88a9ea98926,

title = "Surface structure of TiO2(011)-(2 × 1)",

abstract = "A study of the (2x1) reconstructed rutile TiO2 (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.",

author = "Beck, {T. J.} and Andreas Klust and Matthias Batzill and Ulrike Diebold and {Di Valentin}, Cristiana and Annabella Selloni",

note = "Funding Information: This work was supported by NSF Grants No. CHE-0109804 and No. CHE-0121432 and by NASA-EPSCoR. We thank Yaroslav Losovyj (CAMD) for help with the photoemission experiments and E. L. D. Hebenstreit for photoemission spectra of the surface. The ?>calculations were performed at the Pittsburgh Supercomputer Center and at the Keck Computational Materials Science Laboratory of Princeton University.",

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doi = "10.1103/PhysRevLett.93.036104",

language = "English (US)",

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T1 - Surface structure of TiO2(011)-(2 × 1)

AU - Beck, T. J.

AU - Klust, Andreas

AU - Batzill, Matthias

AU - Diebold, Ulrike

AU - Di Valentin, Cristiana

AU - Selloni, Annabella

N1 - Funding Information: This work was supported by NSF Grants No. CHE-0109804 and No. CHE-0121432 and by NASA-EPSCoR. We thank Yaroslav Losovyj (CAMD) for help with the photoemission experiments and E. L. D. Hebenstreit for photoemission spectra of the surface. The ?>calculations were performed at the Pittsburgh Supercomputer Center and at the Keck Computational Materials Science Laboratory of Princeton University.

PY - 2004/7/16

Y1 - 2004/7/16

N2 - A study of the (2x1) reconstructed rutile TiO2 (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.

AB - A study of the (2x1) reconstructed rutile TiO2 (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.

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DO - 10.1103/PhysRevLett.93.036104

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JO - Physical review letters

JF - Physical review letters

IS - 3

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ER -

Surface structure of TiO₂(011)-(2 × 1)

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